1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate

C50H97NO7S2 — CID 178079239

IUPAC1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate
SMILESCCCCCCCC(=O)OC(CCCCCC)CSCCCCCC1(CCCCCSCC(CCCCCC)OC(=O)CCCCCCC)OCC(COCCN(C)C)O1
InChIInChI=1S/C50H97NO7S2/c1-7-11-15-19-25-33-48(52)56-45(31-23-17-13-9-3)43-59-39-29-21-27-35-50(55-42-47(58-50)41-54-38-37-51(5)6)36-28-22-30-40-60-44-46(32-24-18-14-10-4)57-49(53)34-26-20-16-12-8-2/h45-47H,7-44H2,1-6H3
InChIKeyXQVMBJKDSNIPHZ-UHFFFAOYSA-N
MW888.46 g/mol
LogP13.75
Rot. Bonds45

About 1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate

1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate (PubChem CID 178079239) has the molecular formula C50H97NO7S2 and a molecular weight of 888.46 g/mol. Its IUPAC name is 1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate.

Molecular Properties

Compound Name1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate
PubChem CID178079239
Molecular FormulaC50H97NO7S2
Molecular Weight888.46 g/mol
Exact Mass887.67
IUPAC Name1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate
SMILESCCCCCCCC(=O)OC(CCCCCC)CSCCCCCC1(CCCCCSCC(CCCCCC)OC(=O)CCCCCCC)OCC(COCCN(C)C)O1
InChIInChI=1S/C50H97NO7S2/c1-7-11-15-19-25-33-48(52)56-45(31-23-17-13-9-3)43-59-39-29-21-27-35-50(55-42-47(58-50)41-54-38-37-51(5)6)36-28-22-30-40-60-44-46(32-24-18-14-10-4)57-49(53)34-26-20-16-12-8-2/h45-47H,7-44H2,1-6H3
InChIKeyXQVMBJKDSNIPHZ-UHFFFAOYSA-N
XLogP13.75
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds45
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.46
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-[2-[5-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]pentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl 3-cyclohexylpropanoate
CID 171811955
[7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate
CID 171487416
1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate
CID 171811980
3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate
CID 130318871
[4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate
CID 178079300
[2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate
CID 171487392
2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 170382432
[14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate
CID 171487417
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
[1-cyclohexyl-2-[5-[2-[5-[2-cyclohexyl-2-(3-cyclohexylpropanoyloxy)ethyl]sulfanylpentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]ethyl] 3-cyclohexylpropanoate
CID 178079269
1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate
CID 171811931
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate?
The IUPAC name of 1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate (CID 178079239) is 1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate.
What is the SMILES notation for 1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate?
The canonical SMILES for 1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate is CCCCCCCC(=O)OC(CCCCCC)CSCCCCCC1(CCCCCSCC(CCCCCC)OC(=O)CCCCCCC)OCC(COCCN(C)C)O1.
What is the InChIKey of 1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate?
The InChIKey is XQVMBJKDSNIPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H97NO7S2/c1-7-11-15-19-25-33-48(52)56-45(31-23-17-13-9-3)43-59-39-29-21-27-35-50(55-42-47(58-50)41-54-38-37-51(5)6)36-28-22-30-40-60-44-46(32-24-18-14-10-4)57-49(53)34-26-20-16-12-8-2/h45-47H,7-44H2,1-6H3.
What are the key properties of 1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate?
1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate has a molecular weight of 888.46 g/mol, XLogP of 13.75, 45 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate is sourced from PubChem (CID 178079239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).